N-[(E)-3-[3-(1-carbazol-9-yl-1-oxobutan-2-yl)sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

C40H35N3O5S — CID 19300416

About N-[(E)-3-[3-(1-carbazol-9-yl-1-oxobutan-2-yl)sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-3-[3-(1-carbazol-9-yl-1-oxobutan-2-yl)sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19300416) has the molecular formula C40H35N3O5S and a molecular weight of 669.80 g/mol. Its IUPAC name is N-[(E)-3-[3-(1-carbazol-9-yl-1-oxobutan-2-yl)sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[3-(1-carbazol-9-yl-1-oxobutan-2-yl)sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19300416
• Molecular Formula: C40H35N3O5S
• Molecular Weight: 669.80 g/mol
• Exact Mass: 669.23
• IUPAC Name: N-[(E)-3-[3-(1-carbazol-9-yl-1-oxobutan-2-yl)sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CCC(Sc1cccc(NC(=O)/C(=C\c2ccc(OC)cc2OC)NC(=O)c2ccccc2)c1)C(=O)n1c2ccccc2c2ccccc21
• InChI: InChI=1S/C40H35N3O5S/c1-4-37(40(46)43-34-19-10-8-17-31(34)32-18-9-11-20-35(32)43)49-30-16-12-15-28(24-30)41-39(45)33(42-38(44)26-13-6-5-7-14-26)23-27-21-22-29(47-2)25-36(27)48-3/h5-25,37H,4H2,1-3H3,(H,41,45)(H,42,44)/b33-23+
• InChIKey: KIEMOWKHSAGMTM-GZZLJNBRSA-N
• XLogP: 8.43
• TPSA: 98.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.80
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[3-(1-carbazol-9-yl-1-oxobutan-2-yl)sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-[3-(1-carbazol-9-yl-1-oxobutan-2-yl)sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19300416) is N-[(E)-3-[3-(1-carbazol-9-yl-1-oxobutan-2-yl)sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-3-[3-(1-carbazol-9-yl-1-oxobutan-2-yl)sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-3-[3-(1-carbazol-9-yl-1-oxobutan-2-yl)sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is CCC(Sc1cccc(NC(=O)/C(=C\c2ccc(OC)cc2OC)NC(=O)c2ccccc2)c1)C(=O)n1c2ccccc2c2ccccc21.

What is the InChIKey of N-[(E)-3-[3-(1-carbazol-9-yl-1-oxobutan-2-yl)sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is KIEMOWKHSAGMTM-GZZLJNBRSA-N. The full InChI is InChI=1S/C40H35N3O5S/c1-4-37(40(46)43-34-19-10-8-17-31(34)32-18-9-11-20-35(32)43)49-30-16-12-15-28(24-30)41-39(45)33(42-38(44)26-13-6-5-7-14-26)23-27-21-22-29(47-2)25-36(27)48-3/h5-25,37H,4H2,1-3H3,(H,41,45)(H,42,44)/b33-23+.

What are the key properties of N-[(E)-3-[3-(1-carbazol-9-yl-1-oxobutan-2-yl)sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

N-[(E)-3-[3-(1-carbazol-9-yl-1-oxobutan-2-yl)sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 669.80 g/mol, XLogP of 8.43, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[3-(1-carbazol-9-yl-1-oxobutan-2-yl)sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19300416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).